methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]hexylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate

C52H79N11O24 — CID 170423241

About methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]hexylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]hexylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 170423241) has the molecular formula C52H79N11O24 and a molecular weight of 1242.26 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]hexylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]hexylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 170423241
• Molecular Formula: C52H79N11O24
• Molecular Weight: 1242.26 g/mol
• Exact Mass: 1241.53
• IUPAC Name: methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]hexylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: C#CCOCCOCCOCCOCCC(=O)N(CCCCCCNC(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H]1COC(=O)O1)CCOCCNC(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H]1COC(=O)O1
• InChI: InChI=1S/C52H79N11O24/c1-6-16-75-20-22-78-24-25-79-23-21-76-17-11-38(66)63(15-19-77-18-13-58-50(70)87-42(37-29-81-52(72)85-37)44-40(60-31(3)65)33(62-48(55)56)27-35(83-44)46(68)74-5)14-10-8-7-9-12-57-49(69)86-41(36-28-80-51(71)84-36)43-39(59-30(2)64)32(61-47(53)54)26-34(82-43)45(67)73-4/h1,26-27,32-33,36-37,39-44H,7-25,28-29H2,2-5H3,(H,57,69)(H,58,70)(H,59,64)(H,60,65)(H4,53,54,61)(H4,55,56,62)/t32-,33-,36+,37+,39+,40+,41+,42+,43+,44+/m0/s1
• InChIKey: SOMAESSIARJPQK-DLZZQYCYSA-N
• XLogP: -3.05
• TPSA: 472.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1242.26
LogP ≤ 5	-3.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]hexylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]hexylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate (CID 170423241) is methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]hexylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]hexylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]hexylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate is C#CCOCCOCCOCCOCCC(=O)N(CCCCCCNC(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H]1COC(=O)O1)CCOCCNC(=O)O[C@@H]([C@@H]1OC(C(=O)OC)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H]1COC(=O)O1.

What is the InChIKey of methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]hexylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is SOMAESSIARJPQK-DLZZQYCYSA-N. The full InChI is InChI=1S/C52H79N11O24/c1-6-16-75-20-22-78-24-25-79-23-21-76-17-11-38(66)63(15-19-77-18-13-58-50(70)87-42(37-29-81-52(72)85-37)44-40(60-31(3)65)33(62-48(55)56)27-35(83-44)46(68)74-5)14-10-8-7-9-12-57-49(69)86-41(36-28-80-51(71)84-36)43-39(59-30(2)64)32(61-47(53)54)26-34(82-43)45(67)73-4/h1,26-27,32-33,36-37,39-44H,7-25,28-29H2,2-5H3,(H,57,69)(H,58,70)(H,59,64)(H,60,65)(H4,53,54,61)(H4,55,56,62)/t32-,33-,36+,37+,39+,40+,41+,42+,43+,44+/m0/s1.

What are the key properties of methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]hexylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate?

methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]hexylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 1242.26 g/mol, XLogP of -3.05, 38 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,4S)-3-acetamido-2-[(S)-6-[2-[2-[[(S)-[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-6-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]carbonylamino]ethoxy]ethyl-[3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoyl]amino]hexylcarbamoyloxy-[(4R)-2-oxo-1,3-dioxolan-4-yl]methyl]-4-(diaminomethylideneamino)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 170423241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).